N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide

C26H32F2N6O2 — CID 178056945

IUPACN-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(N[C@H]2CCOC[C@H]2F)nc1-c1c[nH]c(C(=O)N[C@H](CN)c2cc(F)cc(C(C)C)c2)c1
InChIInChI=1S/C26H32F2N6O2/c1-14(2)16-6-17(8-19(27)7-16)23(10-29)32-25(35)22-9-18(12-30-22)24-15(3)11-31-26(34-24)33-21-4-5-36-13-20(21)28/h6-9,11-12,14,20-21,23,30H,4-5,10,13,29H2,1-3H3,(H,32,35)(H,31,33,34)/t20-,21+,23-/m1/s1
InChIKeyLSSVCMQQQGXQGH-FUPPJEDESA-N
MW498.58 g/mol
LogP4.01
Rot. Bonds8

About N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide

N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 178056945) has the molecular formula C26H32F2N6O2 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID178056945
Molecular FormulaC26H32F2N6O2
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC NameN-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(N[C@H]2CCOC[C@H]2F)nc1-c1c[nH]c(C(=O)N[C@H](CN)c2cc(F)cc(C(C)C)c2)c1
InChIInChI=1S/C26H32F2N6O2/c1-14(2)16-6-17(8-19(27)7-16)23(10-29)32-25(35)22-9-18(12-30-22)24-15(3)11-31-26(34-24)33-21-4-5-36-13-20(21)28/h6-9,11-12,14,20-21,23,30H,4-5,10,13,29H2,1-3H3,(H,32,35)(H,31,33,34)/t20-,21+,23-/m1/s1
InChIKeyLSSVCMQQQGXQGH-FUPPJEDESA-N
XLogP4.01
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 20729544
(3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 142663427
4-[2-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]amino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701723
N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 178056958
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 178057058
N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide
CID 178056953
4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane
CID 178057018
N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90825766
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91180303
2-[5-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 175250210
methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate
CID 69429380

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 178056945) is N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1cnc(N[C@H]2CCOC[C@H]2F)nc1-c1c[nH]c(C(=O)N[C@H](CN)c2cc(F)cc(C(C)C)c2)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is LSSVCMQQQGXQGH-FUPPJEDESA-N. The full InChI is InChI=1S/C26H32F2N6O2/c1-14(2)16-6-17(8-19(27)7-16)23(10-29)32-25(35)22-9-18(12-30-22)24-15(3)11-31-26(34-24)33-21-4-5-36-13-20(21)28/h6-9,11-12,14,20-21,23,30H,4-5,10,13,29H2,1-3H3,(H,32,35)(H,31,33,34)/t20-,21+,23-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 178056945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).