N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine

C28H25ClF4N6O3 — CID 58075378

IUPACN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(N4CC[C@@H](F)C4)n2)COCC3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C28H25ClF4N6O3/c1-40-23-10-18(4-7-22(23)39-12-24(29)34-15-39)35-27-36-25-20(16-2-5-19(6-3-16)42-28(31,32)33)13-41-14-21(25)26(37-27)38-9-8-17(30)11-38/h2-7,10,12,15,17,20H,8-9,11,13-14H2,1H3,(H,35,36,37)/t17-,20?/m1/s1
InChIKeyILYWRXMPWDAPLH-DIAVIDTQSA-N
MW604.99 g/mol
LogP6.18
Rot. Bonds7

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine (PubChem CID 58075378) has the molecular formula C28H25ClF4N6O3 and a molecular weight of 604.99 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
PubChem CID58075378
Molecular FormulaC28H25ClF4N6O3
Molecular Weight604.99 g/mol
Exact Mass604.16
IUPAC NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(N4CC[C@@H](F)C4)n2)COCC3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C28H25ClF4N6O3/c1-40-23-10-18(4-7-22(23)39-12-24(29)34-15-39)35-27-36-25-20(16-2-5-19(6-3-16)42-28(31,32)33)13-41-14-21(25)26(37-27)38-9-8-17(30)11-38/h2-7,10,12,15,17,20H,8-9,11,13-14H2,1H3,(H,35,36,37)/t17-,20?/m1/s1
InChIKeyILYWRXMPWDAPLH-DIAVIDTQSA-N
XLogP6.18
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.99
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine (CID 58075378) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4CC[C@@H](F)C4)n2)COCC3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?
The InChIKey is ILYWRXMPWDAPLH-DIAVIDTQSA-N. The full InChI is InChI=1S/C28H25ClF4N6O3/c1-40-23-10-18(4-7-22(23)39-12-24(29)34-15-39)35-27-36-25-20(16-2-5-19(6-3-16)42-28(31,32)33)13-41-14-21(25)26(37-27)38-9-8-17(30)11-38/h2-7,10,12,15,17,20H,8-9,11,13-14H2,1H3,(H,35,36,37)/t17-,20?/m1/s1.
What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine has a molecular weight of 604.99 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]-8-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58075378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).