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

C15H17ClFN9 — CID 50993725

IUPAC5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Cl)c(Nc2cc(N(C)C)n[nH]2)n1)c1ncc(F)cn1
InChIInChI=1S/C15H17ClFN9/c1-8(13-18-5-9(17)6-19-13)21-15-20-7-10(16)14(23-15)22-11-4-12(25-24-11)26(2)3/h4-8H,1-3H3,(H3,20,21,22,23,24,25)/t8-/m0/s1
InChIKeyPPLRBMLMJLUEFX-QMMMGPOBSA-N
MW377.82 g/mol
LogP2.76
Rot. Bonds6

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

5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 50993725) has the molecular formula C15H17ClFN9 and a molecular weight of 377.82 g/mol. Its IUPAC name is 5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID50993725
Molecular FormulaC15H17ClFN9
Molecular Weight377.82 g/mol
Exact Mass377.13
IUPAC Name5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Cl)c(Nc2cc(N(C)C)n[nH]2)n1)c1ncc(F)cn1
InChIInChI=1S/C15H17ClFN9/c1-8(13-18-5-9(17)6-19-13)21-15-20-7-10(16)14(23-15)22-11-4-12(25-24-11)26(2)3/h4-8H,1-3H3,(H3,20,21,22,23,24,25)/t8-/m0/s1
InChIKeyPPLRBMLMJLUEFX-QMMMGPOBSA-N
XLogP2.76
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine (CID 50993725) is 5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine is C[C@H](Nc1ncc(Cl)c(Nc2cc(N(C)C)n[nH]2)n1)c1ncc(F)cn1.
What is the InChIKey of 5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is PPLRBMLMJLUEFX-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H17ClFN9/c1-8(13-18-5-9(17)6-19-13)21-15-20-7-10(16)14(23-15)22-11-4-12(25-24-11)26(2)3/h4-8H,1-3H3,(H3,20,21,22,23,24,25)/t8-/m0/s1.
What are the key properties of 5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?
5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 377.82 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[3-(dimethylamino)-1H-pyrazol-5-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 50993725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).