5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

C19H16Cl2F2N8 — CID 71529106

IUPAC5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESFC1(F)CC(c2cc(Nc3nc(NCc4ccc5[nH]cnc5c4Cl)ncc3Cl)n[nH]2)C1
InChIInChI=1S/C19H16Cl2F2N8/c20-11-7-25-18(24-6-9-1-2-12-16(15(9)21)27-8-26-12)29-17(11)28-14-3-13(30-31-14)10-4-19(22,23)5-10/h1-3,7-8,10H,4-6H2,(H,26,27)(H3,24,25,28,29,30,31)
InChIKeyICKCZMCCBSKIOX-UHFFFAOYSA-N
MW465.30 g/mol
LogP5.25
Rot. Bonds6

About 5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (PubChem CID 71529106) has the molecular formula C19H16Cl2F2N8 and a molecular weight of 465.30 g/mol. Its IUPAC name is 5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
PubChem CID71529106
Molecular FormulaC19H16Cl2F2N8
Molecular Weight465.30 g/mol
Exact Mass464.08
IUPAC Name5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESFC1(F)CC(c2cc(Nc3nc(NCc4ccc5[nH]cnc5c4Cl)ncc3Cl)n[nH]2)C1
InChIInChI=1S/C19H16Cl2F2N8/c20-11-7-25-18(24-6-9-1-2-12-16(15(9)21)27-8-26-12)29-17(11)28-14-3-13(30-31-14)10-4-19(22,23)5-10/h1-3,7-8,10H,4-6H2,(H,26,27)(H3,24,25,28,29,30,31)
InChIKeyICKCZMCCBSKIOX-UHFFFAOYSA-N
XLogP5.25
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.30
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (CID 71529106) is 5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is FC1(F)CC(c2cc(Nc3nc(NCc4ccc5[nH]cnc5c4Cl)ncc3Cl)n[nH]2)C1.
What is the InChIKey of 5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The InChIKey is ICKCZMCCBSKIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N8/c20-11-7-25-18(24-6-9-1-2-12-16(15(9)21)27-8-26-12)29-17(11)28-14-3-13(30-31-14)10-4-19(22,23)5-10/h1-3,7-8,10H,4-6H2,(H,26,27)(H3,24,25,28,29,30,31).
What are the key properties of 5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine has a molecular weight of 465.30 g/mol, XLogP of 5.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 71529106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).