1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C24H29ClN6O2 — CID 118881355

IUPAC1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(NC3CCNCC3)cc(-c3ccncc3)n2)c1
InChIInChI=1S/C24H29ClN6O2/c1-26-14-20(32)15-33-21-11-17(10-18(25)12-21)24-30-22(16-2-6-27-7-3-16)13-23(31-24)29-19-4-8-28-9-5-19/h2-3,6-7,10-13,19-20,26,28,32H,4-5,8-9,14-15H2,1H3,(H,29,30,31)
InChIKeyRKBSIFMENBYYID-UHFFFAOYSA-N
MW468.99 g/mol
LogP2.98
Rot. Bonds9

About 1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881355) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881355
Molecular FormulaC24H29ClN6O2
Molecular Weight468.99 g/mol
Exact Mass468.20
IUPAC Name1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(NC3CCNCC3)cc(-c3ccncc3)n2)c1
InChIInChI=1S/C24H29ClN6O2/c1-26-14-20(32)15-33-21-11-17(10-18(25)12-21)24-30-22(16-2-6-27-7-3-16)13-23(31-24)29-19-4-8-28-9-5-19/h2-3,6-7,10-13,19-20,26,28,32H,4-5,8-9,14-15H2,1H3,(H,29,30,31)
InChIKeyRKBSIFMENBYYID-UHFFFAOYSA-N
XLogP2.98
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881355) is 1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(NC3CCNCC3)cc(-c3ccncc3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is RKBSIFMENBYYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2/c1-26-14-20(32)15-33-21-11-17(10-18(25)12-21)24-30-22(16-2-6-27-7-3-16)13-23(31-24)29-19-4-8-28-9-5-19/h2-3,6-7,10-13,19-20,26,28,32H,4-5,8-9,14-15H2,1H3,(H,29,30,31).
What are the key properties of 1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 468.99 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).