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

C22H22FN7O2 — CID 25213010

IUPAC2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(-c2cc(Nc3cc(OC)n[nH]3)nc(N[C@@H](C)c3ccc(F)cn3)n2)c1
InChIInChI=1S/C22H22FN7O2/c1-13(17-8-7-15(23)12-24-17)25-22-26-18(14-5-4-6-16(9-14)31-2)10-19(28-22)27-20-11-21(32-3)30-29-20/h4-13H,1-3H3,(H3,25,26,27,28,29,30)/t13-/m0/s1
InChIKeyPLADARCIWDOUNU-ZDUSSCGKSA-N
MW435.46 g/mol
LogP4.33
Rot. Bonds8

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

2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 25213010) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
PubChem CID25213010
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(-c2cc(Nc3cc(OC)n[nH]3)nc(N[C@@H](C)c3ccc(F)cn3)n2)c1
InChIInChI=1S/C22H22FN7O2/c1-13(17-8-7-15(23)12-24-17)25-22-26-18(14-5-4-6-16(9-14)31-2)10-19(28-22)27-20-11-21(32-3)30-29-20/h4-13H,1-3H3,(H3,25,26,27,28,29,30)/t13-/m0/s1
InChIKeyPLADARCIWDOUNU-ZDUSSCGKSA-N
XLogP4.33
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-fluoro-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyridine-2,6-diamine
CID 175767533
2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 25174222
5-(5-fluoro-2-pyridinyl)-4-(3-methoxyphenyl)-1H-pyrazol-3-amine
CID 104638670
6-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 78076645
5-(4-fluorophenyl)-4-(3-methoxyphenyl)-1H-pyrazol-3-amine
CID 61261996
6-(3-methoxyphenyl)-2-methyl-N-(1-phenylethyl)pyrimidin-4-amine
CID 175167535
1-(5-fluoro-2-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 115938648
CID 89039994
CID 89039994
6-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(2-methoxy-3-pyridinyl)pyridine-2,6-diamine
CID 90409649
N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
CID 168751940
(5-fluoro-2-pyridinyl)-(3-methoxyphenyl)methanol
CID 79723849
5-(5-fluoro-3-pyridinyl)-4-(3-methoxyphenyl)-1H-pyrazol-3-amine
CID 104785968

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (CID 25213010) is 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is COc1cccc(-c2cc(Nc3cc(OC)n[nH]3)nc(N[C@@H](C)c3ccc(F)cn3)n2)c1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is PLADARCIWDOUNU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-13(17-8-7-15(23)12-24-17)25-22-26-18(14-5-4-6-16(9-14)31-2)10-19(28-22)27-20-11-21(32-3)30-29-20/h4-13H,1-3H3,(H3,25,26,27,28,29,30)/t13-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 435.46 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25213010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).