5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine

C16H16ClFN8 — CID 16659837

IUPAC5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ncc(F)cn1
InChIInChI=1S/C16H16ClFN8/c1-8(14-19-5-10(18)6-20-14)22-16-21-7-11(17)15(24-16)23-13-4-12(25-26-13)9-2-3-9/h4-9H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t8-/m0/s1
InChIKeyVYJBUWRWDPVJKR-QMMMGPOBSA-N
MW374.81 g/mol
LogP3.58
Rot. Bonds6

About 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine

5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 16659837) has the molecular formula C16H16ClFN8 and a molecular weight of 374.81 g/mol. Its IUPAC name is 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID16659837
Molecular FormulaC16H16ClFN8
Molecular Weight374.81 g/mol
Exact Mass374.12
IUPAC Name5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ncc(F)cn1
InChIInChI=1S/C16H16ClFN8/c1-8(14-19-5-10(18)6-20-14)22-16-21-7-11(17)15(24-16)23-13-4-12(25-26-13)9-2-3-9/h4-9H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t8-/m0/s1
InChIKeyVYJBUWRWDPVJKR-QMMMGPOBSA-N
XLogP3.58
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine (CID 16659837) is 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine is C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ncc(F)cn1.
What is the InChIKey of 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is VYJBUWRWDPVJKR-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16ClFN8/c1-8(14-19-5-10(18)6-20-14)22-16-21-7-11(17)15(24-16)23-13-4-12(25-26-13)9-2-3-9/h4-9H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t8-/m0/s1.
What are the key properties of 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 374.81 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 16659837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).