N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide

C44H44F2N8O5 — CID 142863368

IUPACN-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
SMILESCC(C)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3ccc(-c4nc(NC(C)CO)nc(-c5ccc(C(=O)N[C@H](CO)c6ccccc6)cc5)c4F)cc3)cc2)n1
InChIInChI=1S/C44H44F2N8O5/c1-25(2)48-43-47-21-34(45)38(52-43)29-13-17-32(18-14-29)42(59)51-36(24-57)28-9-11-30(12-10-28)39-37(46)40(54-44(53-39)49-26(3)22-55)31-15-19-33(20-16-31)41(58)50-35(23-56)27-7-5-4-6-8-27/h4-21,25-26,35-36,55-57H,22-24H2,1-3H3,(H,50,58)(H,51,59)(H,47,48,52)(H,49,53,54)/t26?,35-,36-/m1/s1
InChIKeySQZDIDYCQCXDNT-BTWGOJPNSA-N
MW802.88 g/mol
LogP6.09
Rot. Bonds16

About N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide

N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide (PubChem CID 142863368) has the molecular formula C44H44F2N8O5 and a molecular weight of 802.88 g/mol. Its IUPAC name is N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
PubChem CID142863368
Molecular FormulaC44H44F2N8O5
Molecular Weight802.88 g/mol
Exact Mass802.34
IUPAC NameN-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
SMILESCC(C)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3ccc(-c4nc(NC(C)CO)nc(-c5ccc(C(=O)N[C@H](CO)c6ccccc6)cc5)c4F)cc3)cc2)n1
InChIInChI=1S/C44H44F2N8O5/c1-25(2)48-43-47-21-34(45)38(52-43)29-13-17-32(18-14-29)42(59)51-36(24-57)28-9-11-30(12-10-28)39-37(46)40(54-44(53-39)49-26(3)22-55)31-15-19-33(20-16-31)41(58)50-35(23-56)27-7-5-4-6-8-27/h4-21,25-26,35-36,55-57H,22-24H2,1-3H3,(H,50,58)(H,51,59)(H,47,48,52)(H,49,53,54)/t26?,35-,36-/m1/s1
InChIKeySQZDIDYCQCXDNT-BTWGOJPNSA-N
XLogP6.09
TPSA194.51 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500802.88
LogP ≤ 56.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide with MolForge

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Related Compounds

Pyrimidylpyrrole, 10b
CID 44481493
Benzamide, 3,3'-(((4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene))bis(N-(4-methyl-2-pyrimidinyl)-
CID 464310
Pyrimidylpyrrole, 9d
CID 44481769
4-(3-amino-6-pyridin-4-ylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045402
4-(2-amino-5-pyridin-4-yl-3-pyridinyl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045453
4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045595
4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045719
4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046044
(S)-4-(2-amino-5-(piperidin-4-yl)pyridin-3-yl)-2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 118045198
4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045399
4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046570
4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118047106

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide (CID 142863368) is N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide is CC(C)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3ccc(-c4nc(NC(C)CO)nc(-c5ccc(C(=O)N[C@H](CO)c6ccccc6)cc5)c4F)cc3)cc2)n1.
What is the InChIKey of N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The InChIKey is SQZDIDYCQCXDNT-BTWGOJPNSA-N. The full InChI is InChI=1S/C44H44F2N8O5/c1-25(2)48-43-47-21-34(45)38(52-43)29-13-17-32(18-14-29)42(59)51-36(24-57)28-9-11-30(12-10-28)39-37(46)40(54-44(53-39)49-26(3)22-55)31-15-19-33(20-16-31)41(58)50-35(23-56)27-7-5-4-6-8-27/h4-21,25-26,35-36,55-57H,22-24H2,1-3H3,(H,50,58)(H,51,59)(H,47,48,52)(H,49,53,54)/t26?,35-,36-/m1/s1.
What are the key properties of N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide has a molecular weight of 802.88 g/mol, XLogP of 6.09, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[5-fluoro-6-[4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]phenyl]-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 142863368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).