[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol

C22H22ClN3O — CID 127035518

IUPAC[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol
SMILESCc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(Cl)c(CO)c2)n1
InChIInChI=1S/C22H22ClN3O/c1-14-24-21(16-9-10-19(23)17(11-16)13-27)12-22(25-14)26-20-8-4-6-15-5-2-3-7-18(15)20/h2-3,5,7,9-12,20,27H,4,6,8,13H2,1H3,(H,24,25,26)/t20-/m1/s1
InChIKeyIGZGULDHVJLKPN-HXUWFJFHSA-N
MW379.89 g/mol
LogP5.09
Rot. Bonds4

About [2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol

[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol (PubChem CID 127035518) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is [2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol
PubChem CID127035518
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol
SMILESCc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(Cl)c(CO)c2)n1
InChIInChI=1S/C22H22ClN3O/c1-14-24-21(16-9-10-19(23)17(11-16)13-27)12-22(25-14)26-20-8-4-6-15-5-2-3-7-18(15)20/h2-3,5,7,9-12,20,27H,4,6,8,13H2,1H3,(H,24,25,26)/t20-/m1/s1
InChIKeyIGZGULDHVJLKPN-HXUWFJFHSA-N
XLogP5.09
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol?
The IUPAC name of [2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol (CID 127035518) is [2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol.
What is the SMILES notation for [2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol?
The canonical SMILES for [2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol is Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(Cl)c(CO)c2)n1.
What is the InChIKey of [2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol?
The InChIKey is IGZGULDHVJLKPN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-14-24-21(16-9-10-19(23)17(11-16)13-27)12-22(25-14)26-20-8-4-6-15-5-2-3-7-18(15)20/h2-3,5,7,9-12,20,27H,4,6,8,13H2,1H3,(H,24,25,26)/t20-/m1/s1.
What are the key properties of [2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol?
[2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol has a molecular weight of 379.89 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]phenyl]methanol is sourced from PubChem (CID 127035518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).