(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol

C21H27N7O — CID 146112203

IUPAC(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol
SMILESCNc1cc(N2C[C@H](O)C[C@@H]2CNCc2ccc(-c3cnn(C)c3)cc2)ncn1
InChIInChI=1S/C21H27N7O/c1-22-20-8-21(25-14-24-20)28-13-19(29)7-18(28)11-23-9-15-3-5-16(6-4-15)17-10-26-27(2)12-17/h3-6,8,10,12,14,18-19,23,29H,7,9,11,13H2,1-2H3,(H,22,24,25)/t18-,19-/m1/s1
InChIKeyYGRAPHIMOXTIFI-RTBURBONSA-N
MW393.50 g/mol
LogP1.65
Rot. Bonds7

About (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol

(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol (PubChem CID 146112203) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol
PubChem CID146112203
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol
SMILESCNc1cc(N2C[C@H](O)C[C@@H]2CNCc2ccc(-c3cnn(C)c3)cc2)ncn1
InChIInChI=1S/C21H27N7O/c1-22-20-8-21(25-14-24-20)28-13-19(29)7-18(28)11-23-9-15-3-5-16(6-4-15)17-10-26-27(2)12-17/h3-6,8,10,12,14,18-19,23,29H,7,9,11,13H2,1-2H3,(H,22,24,25)/t18-,19-/m1/s1
InChIKeyYGRAPHIMOXTIFI-RTBURBONSA-N
XLogP1.65
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol (CID 146112203) is (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol is CNc1cc(N2C[C@H](O)C[C@@H]2CNCc2ccc(-c3cnn(C)c3)cc2)ncn1.
What is the InChIKey of (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is YGRAPHIMOXTIFI-RTBURBONSA-N. The full InChI is InChI=1S/C21H27N7O/c1-22-20-8-21(25-14-24-20)28-13-19(29)7-18(28)11-23-9-15-3-5-16(6-4-15)17-10-26-27(2)12-17/h3-6,8,10,12,14,18-19,23,29H,7,9,11,13H2,1-2H3,(H,22,24,25)/t18-,19-/m1/s1.
What are the key properties of (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol?
(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 393.50 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 146112203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).