N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

C27H36N6O6 — CID 146297708

IUPACN-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCn1cc(CNCC2CCN(c3ncc(C(=O)NO[C@H]4C[C@@H](O)[C@@H](O)[C@@H](CO)O4)cn3)CC2)c2ccccc21
InChIInChI=1S/C27H36N6O6/c1-32-15-19(20-4-2-3-5-21(20)32)12-28-11-17-6-8-33(9-7-17)27-29-13-18(14-30-27)26(37)31-39-24-10-22(35)25(36)23(16-34)38-24/h2-5,13-15,17,22-25,28,34-36H,6-12,16H2,1H3,(H,31,37)/t22-,23-,24+,25-/m1/s1
InChIKeyPGQSUCVYECZISW-ZKGSSEMHSA-N
MW540.62 g/mol
LogP0.47
Rot. Bonds9

About N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 146297708) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID146297708
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC NameN-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCn1cc(CNCC2CCN(c3ncc(C(=O)NO[C@H]4C[C@@H](O)[C@@H](O)[C@@H](CO)O4)cn3)CC2)c2ccccc21
InChIInChI=1S/C27H36N6O6/c1-32-15-19(20-4-2-3-5-21(20)32)12-28-11-17-6-8-33(9-7-17)27-29-13-18(14-30-27)26(37)31-39-24-10-22(35)25(36)23(16-34)38-24/h2-5,13-15,17,22-25,28,34-36H,6-12,16H2,1H3,(H,31,37)/t22-,23-,24+,25-/m1/s1
InChIKeyPGQSUCVYECZISW-ZKGSSEMHSA-N
XLogP0.47
TPSA154.23 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 146297708) is N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is Cn1cc(CNCC2CCN(c3ncc(C(=O)NO[C@H]4C[C@@H](O)[C@@H](O)[C@@H](CO)O4)cn3)CC2)c2ccccc21.
What is the InChIKey of N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is PGQSUCVYECZISW-ZKGSSEMHSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-32-15-19(20-4-2-3-5-21(20)32)12-28-11-17-6-8-33(9-7-17)27-29-13-18(14-30-27)26(37)31-39-24-10-22(35)25(36)23(16-34)38-24/h2-5,13-15,17,22-25,28,34-36H,6-12,16H2,1H3,(H,31,37)/t22-,23-,24+,25-/m1/s1.
What are the key properties of N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 0.47, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 146297708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).