N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

C24H32FN7 — CID 67037410

IUPACN-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(CN4CC[C@H](N(C)C)C4)c(F)c3)n2)n1C(C)C
InChIInChI=1S/C24H32FN7/c1-16(2)32-17(3)27-13-23(32)22-8-10-26-24(29-22)28-19-7-6-18(21(25)12-19)14-31-11-9-20(15-31)30(4)5/h6-8,10,12-13,16,20H,9,11,14-15H2,1-5H3,(H,26,28,29)/t20-/m0/s1
InChIKeyKVZKVIACLJBXJW-FQEVSTJZSA-N
MW437.57 g/mol
LogP4.25
Rot. Bonds7

About N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 67037410) has the molecular formula C24H32FN7 and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
PubChem CID67037410
Molecular FormulaC24H32FN7
Molecular Weight437.57 g/mol
Exact Mass437.27
IUPAC NameN-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(CN4CC[C@H](N(C)C)C4)c(F)c3)n2)n1C(C)C
InChIInChI=1S/C24H32FN7/c1-16(2)32-17(3)27-13-23(32)22-8-10-26-24(29-22)28-19-7-6-18(21(25)12-19)14-31-11-9-20(15-31)30(4)5/h6-8,10,12-13,16,20H,9,11,14-15H2,1-5H3,(H,26,28,29)/t20-/m0/s1
InChIKeyKVZKVIACLJBXJW-FQEVSTJZSA-N
XLogP4.25
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (CID 67037410) is N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is Cc1ncc(-c2ccnc(Nc3ccc(CN4CC[C@H](N(C)C)C4)c(F)c3)n2)n1C(C)C.
What is the InChIKey of N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is KVZKVIACLJBXJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32FN7/c1-16(2)32-17(3)27-13-23(32)22-8-10-26-24(29-22)28-19-7-6-18(21(25)12-19)14-31-11-9-20(15-31)30(4)5/h6-8,10,12-13,16,20H,9,11,14-15H2,1-5H3,(H,26,28,29)/t20-/m0/s1.
What are the key properties of N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 437.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 67037410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).