N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C22H29N5O2 — CID 146113645

IUPACN-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)c2ccc3c(c2)CCCC3)ncn1
InChIInChI=1S/C22H29N5O2/c1-26(2)20-11-21(25-14-24-20)27-13-19(28)10-18(27)12-23-22(29)17-8-7-15-5-3-4-6-16(15)9-17/h7-9,11,14,18-19,28H,3-6,10,12-13H2,1-2H3,(H,23,29)/t18-,19-/m1/s1
InChIKeyRHWQOLUGOGILNS-RTBURBONSA-N
MW395.51 g/mol
LogP1.79
Rot. Bonds5

About N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 146113645) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID146113645
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)c2ccc3c(c2)CCCC3)ncn1
InChIInChI=1S/C22H29N5O2/c1-26(2)20-11-21(25-14-24-20)27-13-19(28)10-18(27)12-23-22(29)17-8-7-15-5-3-4-6-16(15)9-17/h7-9,11,14,18-19,28H,3-6,10,12-13H2,1-2H3,(H,23,29)/t18-,19-/m1/s1
InChIKeyRHWQOLUGOGILNS-RTBURBONSA-N
XLogP1.79
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 146113645) is N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)c2ccc3c(c2)CCCC3)ncn1.
What is the InChIKey of N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is RHWQOLUGOGILNS-RTBURBONSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-26(2)20-11-21(25-14-24-20)27-13-19(28)10-18(27)12-23-22(29)17-8-7-15-5-3-4-6-16(15)9-17/h7-9,11,14,18-19,28H,3-6,10,12-13H2,1-2H3,(H,23,29)/t18-,19-/m1/s1.
What are the key properties of N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 146113645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).