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

C14H14ClFN8O — CID 50993806

IUPAC6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2cc(Cl)nc(N[C@@H](C)c3ncc(F)cn3)n2)[nH]n1
InChIInChI=1S/C14H14ClFN8O/c1-7(13-17-5-8(16)6-18-13)19-14-20-9(15)3-10(22-14)21-11-4-12(25-2)24-23-11/h3-7H,1-2H3,(H3,19,20,21,22,23,24)/t7-/m0/s1
InChIKeyDTDMBGGOYMLMMN-ZETCQYMHSA-N
MW364.77 g/mol
LogP2.71
Rot. Bonds6

About 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 50993806) has the molecular formula C14H14ClFN8O and a molecular weight of 364.77 g/mol. Its IUPAC name is 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
PubChem CID50993806
Molecular FormulaC14H14ClFN8O
Molecular Weight364.77 g/mol
Exact Mass364.10
IUPAC Name6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2cc(Cl)nc(N[C@@H](C)c3ncc(F)cn3)n2)[nH]n1
InChIInChI=1S/C14H14ClFN8O/c1-7(13-17-5-8(16)6-18-13)19-14-20-9(15)3-10(22-14)21-11-4-12(25-2)24-23-11/h3-7H,1-2H3,(H3,19,20,21,22,23,24)/t7-/m0/s1
InChIKeyDTDMBGGOYMLMMN-ZETCQYMHSA-N
XLogP2.71
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (CID 50993806) is 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is COc1cc(Nc2cc(Cl)nc(N[C@@H](C)c3ncc(F)cn3)n2)[nH]n1.
What is the InChIKey of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is DTDMBGGOYMLMMN-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14ClFN8O/c1-7(13-17-5-8(16)6-18-13)19-14-20-9(15)3-10(22-14)21-11-4-12(25-2)24-23-11/h3-7H,1-2H3,(H3,19,20,21,22,23,24)/t7-/m0/s1.
What are the key properties of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 364.77 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 50993806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).