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4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide

C20H24ClN5O3 — CID 146215189

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(O)c(C(=O)NC3CC3)cc2Cl)nc(N)n1
InChIInChI=1S/C20H24ClN5O3/c1-11-7-18(25-20(22)23-11)26-5-2-6-29-10-16(26)13-9-17(27)14(8-15(13)21)19(28)24-12-3-4-12/h7-9,12,16,27H,2-6,10H2,1H3,(H,24,28)(H2,22,23,25)/t16-/m1/s1
InChIKeyKRXJQGQFDQZNTM-MRXNPFEDSA-N
MW417.90 g/mol
LogP2.59
Rot. Bonds4

About 4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide

4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide (PubChem CID 146215189) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is 4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide
PubChem CID146215189
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(O)c(C(=O)NC3CC3)cc2Cl)nc(N)n1
InChIInChI=1S/C20H24ClN5O3/c1-11-7-18(25-20(22)23-11)26-5-2-6-29-10-16(26)13-9-17(27)14(8-15(13)21)19(28)24-12-3-4-12/h7-9,12,16,27H,2-6,10H2,1H3,(H,24,28)(H2,22,23,25)/t16-/m1/s1
InChIKeyKRXJQGQFDQZNTM-MRXNPFEDSA-N
XLogP2.59
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide?
The IUPAC name of 4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide (CID 146215189) is 4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide.
What is the SMILES notation for 4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide?
The canonical SMILES for 4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide is Cc1cc(N2CCCOC[C@@H]2c2cc(O)c(C(=O)NC3CC3)cc2Cl)nc(N)n1.
What is the InChIKey of 4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide?
The InChIKey is KRXJQGQFDQZNTM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-11-7-18(25-20(22)23-11)26-5-2-6-29-10-16(26)13-9-17(27)14(8-15(13)21)19(28)24-12-3-4-12/h7-9,12,16,27H,2-6,10H2,1H3,(H,24,28)(H2,22,23,25)/t16-/m1/s1.
What are the key properties of 4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide?
4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide has a molecular weight of 417.90 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide is sourced from PubChem (CID 146215189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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