(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C26H29N9O4S — CID 53233128

IUPAC(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCCNc1nc([C@H]2c3cnc(N)nc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C26H29N9O4S/c1-3-28-26-33-19(13-40-26)20-17-11-29-25(27)32-18(17)12-34(20)24(39)22(37)21(36)23(38)31-14(2)15-5-7-16(8-6-15)35-10-4-9-30-35/h4-11,13-14,20-22,36-37H,3,12H2,1-2H3,(H,28,33)(H,31,38)(H2,27,29,32)/t14-,20-,21-,22-/m1/s1
InChIKeyXQIHPCLYRSFCFS-ISQWPPNESA-N
MW563.64 g/mol
LogP1.16
Rot. Bonds9

About (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 53233128) has the molecular formula C26H29N9O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID53233128
Molecular FormulaC26H29N9O4S
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC Name(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCCNc1nc([C@H]2c3cnc(N)nc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C26H29N9O4S/c1-3-28-26-33-19(13-40-26)20-17-11-29-25(27)32-18(17)12-34(20)24(39)22(37)21(36)23(38)31-14(2)15-5-7-16(8-6-15)35-10-4-9-30-35/h4-11,13-14,20-22,36-37H,3,12H2,1-2H3,(H,28,33)(H,31,38)(H2,27,29,32)/t14-,20-,21-,22-/m1/s1
InChIKeyXQIHPCLYRSFCFS-ISQWPPNESA-N
XLogP1.16
TPSA184.41 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 53233128) is (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CCNc1nc([C@H]2c3cnc(N)nc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.
What is the InChIKey of (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is XQIHPCLYRSFCFS-ISQWPPNESA-N. The full InChI is InChI=1S/C26H29N9O4S/c1-3-28-26-33-19(13-40-26)20-17-11-29-25(27)32-18(17)12-34(20)24(39)22(37)21(36)23(38)31-14(2)15-5-7-16(8-6-15)35-10-4-9-30-35/h4-11,13-14,20-22,36-37H,3,12H2,1-2H3,(H,28,33)(H,31,38)(H2,27,29,32)/t14-,20-,21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 563.64 g/mol, XLogP of 1.16, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 53233128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).