N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H28ClFN6O2 — CID 118369822

IUPACN-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CN(C)C[C@H]1c1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C22H28ClFN6O2/c1-13(12-31)26-21-25-8-15-5-6-30(11-19(15)27-21)22(32)28-20-10-29(2)9-16(20)14-3-4-17(23)18(24)7-14/h3-4,7-8,13,16,20,31H,5-6,9-12H2,1-2H3,(H,28,32)(H,25,26,27)/t13-,16-,20+/m0/s1
InChIKeyVURKZAZLCMAVNM-ZSOFBXJNSA-N
MW462.96 g/mol
LogP2.23
Rot. Bonds5

About N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369822) has the molecular formula C22H28ClFN6O2 and a molecular weight of 462.96 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369822
Molecular FormulaC22H28ClFN6O2
Molecular Weight462.96 g/mol
Exact Mass462.19
IUPAC NameN-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CN(C)C[C@H]1c1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C22H28ClFN6O2/c1-13(12-31)26-21-25-8-15-5-6-30(11-19(15)27-21)22(32)28-20-10-29(2)9-16(20)14-3-4-17(23)18(24)7-14/h3-4,7-8,13,16,20,31H,5-6,9-12H2,1-2H3,(H,28,32)(H,25,26,27)/t13-,16-,20+/m0/s1
InChIKeyVURKZAZLCMAVNM-ZSOFBXJNSA-N
XLogP2.23
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369822) is N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CN(C)C[C@H]1c1ccc(Cl)c(F)c1)CC2.
What is the InChIKey of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is VURKZAZLCMAVNM-ZSOFBXJNSA-N. The full InChI is InChI=1S/C22H28ClFN6O2/c1-13(12-31)26-21-25-8-15-5-6-30(11-19(15)27-21)22(32)28-20-10-29(2)9-16(20)14-3-4-17(23)18(24)7-14/h3-4,7-8,13,16,20,31H,5-6,9-12H2,1-2H3,(H,28,32)(H,25,26,27)/t13-,16-,20+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 462.96 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).